Geometry & MOs

Info

ID:

446047

PubChem CID:

135271963

Reduced:

N3S3O8C40H61 (1)

Stoich.:

A3B3C8D40E61 (1)

Weight, g/mol:

1109.441118

ΔHf, kcal/mol:

-261.42

Dipole, Da:

3.68

IP(EA), eV:

 -8.45(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-[(3S)-6-[[(3S)-6-[(Z,1S)-1-[(6Z)-6-[2-[2-(4-aminophenyl)propan-2-yldisulfanyl]ethylidene]-5-methyl-2-(methylamino)-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-2-methyloxan-3-yl] 4-[(3R,4R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzenecarbothioate

Drug info:

PubChemData

Smile

CC\1CC(=O)C(=C(/C1=C\CSSC(CCNC=O)CCOC(C)(C)C)[C@H](C#C/C=C\C#C)OC2CC([C@@H](C(O2)C)NOC3CC[C@@H](C(O3)C)SC)O)NC

DOS

IR

Vibrations